2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene

C30H34S2 — CID 121318076

IUPAC2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene
SMILESC#Cc1c(-c2ccc(C(C)CCCC)s2)ccc(-c2ccc(C(C)CCCC)s2)c1C#C
InChIInChI=1S/C30H34S2/c1-7-11-13-21(5)27-17-19-29(31-27)25-15-16-26(24(10-4)23(25)9-3)30-20-18-28(32-30)22(6)14-12-8-2/h3-4,15-22H,7-8,11-14H2,1-2,5-6H3
InChIKeyRCIUMPPGDGOJRH-UHFFFAOYSA-N
MW458.74 g/mol
LogP9.69
Rot. Bonds10

About 2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene

2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene (PubChem CID 121318076) has the molecular formula C30H34S2 and a molecular weight of 458.74 g/mol. Its IUPAC name is 2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene.

Molecular Properties

Compound Name2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene
PubChem CID121318076
Molecular FormulaC30H34S2
Molecular Weight458.74 g/mol
Exact Mass458.21
IUPAC Name2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene
SMILESC#Cc1c(-c2ccc(C(C)CCCC)s2)ccc(-c2ccc(C(C)CCCC)s2)c1C#C
InChIInChI=1S/C30H34S2/c1-7-11-13-21(5)27-17-19-29(31-27)25-15-16-26(24(10-4)23(25)9-3)30-20-18-28(32-30)22(6)14-12-8-2/h3-4,15-22H,7-8,11-14H2,1-2,5-6H3
InChIKeyRCIUMPPGDGOJRH-UHFFFAOYSA-N
XLogP9.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.74
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene?
The IUPAC name of 2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene (CID 121318076) is 2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene.
What is the SMILES notation for 2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene?
The canonical SMILES for 2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene is C#Cc1c(-c2ccc(C(C)CCCC)s2)ccc(-c2ccc(C(C)CCCC)s2)c1C#C.
What is the InChIKey of 2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene?
The InChIKey is RCIUMPPGDGOJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34S2/c1-7-11-13-21(5)27-17-19-29(31-27)25-15-16-26(24(10-4)23(25)9-3)30-20-18-28(32-30)22(6)14-12-8-2/h3-4,15-22H,7-8,11-14H2,1-2,5-6H3.
What are the key properties of 2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene?
2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene has a molecular weight of 458.74 g/mol, XLogP of 9.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene is sourced from PubChem (CID 121318076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).